| CAS Number | 166526-99-4 |
| Catalog Number | AG01CBJP(AGN-PC-0WBNVH) |
| Chemical Name | 3-HydroxyAgomelatine |
| IUPAC Name | N-[2-(3-hydroxy-7-methoxynaphthalen-1-yl)ethyl]acetamide |
| InChI | InChI=1S/C15H17NO3/c1-10(17)16-6-5-12-8-13(18)7-11-3-4-14(19-2)9-15(11)12/h3-4,7-9,18H,5-6H2,1-2H3,(H,16,17) |
| InChI Key | VUBBOOVHTBZRTJ-UHFFFAOYSA-N |
| MDL Number | MFCD27996054 |
| Molecular Formula | C15H17NO3 |
| Molecular Weight | 259.3004 |
| SMILES | C(NCCC1=C2C(C=CC(OC)=C2)=CC(O)=C1)(=O)C |
| Synonyms | N-(2-(3-hydroxy-7-methoxynaphthalen-1-yl)ethyl)acetamide,
S 21540,
S-21540,
S21540,
166526-99-4,
3-Hydroxy Agomelatine,
SCHEMBL6247493,
VUBBOOVHTBZRTJ-UHFFFAOYSA-N,
N-[2-(7-methoxy-3-hydroxynaphth-1-yl)ethyl]acetamide,
n-(2-(3-hydroxy-7-methoxynaphthalen-1-yl)ethyl)acetamide,
N-[2-(3-Hydroxy-7-methoxy-1-naphthalenyl)ethyl]acetamide,
N-[2-(3-hydroxy-7-methoxynaphtalen-1-yl)ethyl]acetamide,
CID10400344,
N-[2-(3-hydroxy-7-methoxy-naphthalen-1-yl)ethyl]acetamide,
|
| Complexity | 308 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 259.121g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 19 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 259.305g/mol |
| Monoisotopic Mass | 259.121g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 58.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.4 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number